Systematic DFT study of the impact of anionic variations on the physical properties of Cd1-xMnxX (XS, Se, Te; x = 6.25%)
- Institute of Physics, GC University, Lahore, 54000 (Pakistan)
- Department of Physics and Astronomy, College of Science, King Saud University, Riyadh, 11451 (Saudi Arabia)
Highlights: • The structural and electronic properties are investigated with most accurate mBJ potential. • The FM state stability is illustrated for Cd{sub 0.9375}Mn{sub 0.0625}S/Se/Te DMSs. • The FM semiconducting nature depicts potential applications in magneto-optic applications. • The absorption shifts within the visible range with S to Te variation that is verified by E{sub g}. • Thermoelectric properties indicate dominant hole-carriers and suitability at high temperatures. - Abstract: The structural and electronic properties are theoretically investigated for Cd{sub 1-x}Mn{sub x}X (XS, Se, Te; x = 6.25%) diluted magnetic semiconductors, which are further employed for extracting the magnetic, optical and thermoelectric properties using modified-Becke-Johnson (mBJ) potential. Ferromagnetic state stability is confirmed through the computed enthalpy of formation and the cohesive energies. The electronic properties elucidate Cd{sub 1-x}Mn{sub x}X (XS, Se, Te; x = 6.25%) as ferromagnetic semiconductors because both spin channels have Fermi energy level (E{sub F}) within the band gap, depicting potential applications in spintronic devices. The calculated optical response indicates shifts in the absorption within the visible energy that is consistent with the computed direct band gap values (1.9 eV–3.1 eV). Thermoelectric properties observed within 200 K–800 K show positive Seebeck coefficient indicating holes as majority charge carriers. Although Mn-doping suppresses the power factor, however, it improves with temperature, showing a potential for optimizing the thermoelectric performance.
- OSTI ID:
- 22805309
- Journal Information:
- Materials Research Bulletin, Vol. 107; Other Information: Copyright (c) 2017 Elsevier Science B.V., Amsterdam, The Netherlands, All rights reserved.; Country of input: International Atomic Energy Agency (IAEA); ISSN 0025-5408
- Country of Publication:
- United States
- Language:
- English
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Related Subjects
SUPERCONDUCTIVITY AND SUPERFLUIDITY
ABSORPTION
CADMIUM SULFIDES
CHARGE CARRIERS
DENSITY FUNCTIONAL METHOD
ENERGY LEVELS
FORMATION HEAT
HOLES
MAGNETIC SEMICONDUCTORS
MANGANESE SULFIDES
OPTICS
OPTIMIZATION
POWER FACTOR
SELENIUM
SPIN
TELLURIUM
TEMPERATURE RANGE 0400-1000 K
THERMOELECTRIC PROPERTIES